LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -46.8541 0) to (23.4252 46.8541 3.6584) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.14212 5.14212 3.6584 Created 330 atoms create_atoms CPU = 0.000243902 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.14212 5.14212 3.6584 Created 330 atoms create_atoms CPU = 0.000131845 secs 330 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 26 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 660 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.534 | 4.534 | 4.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2506.3591 0 -2506.3591 36812.035 195 0 -2570.5838 0 -2570.5838 -3709.4812 Loop time of 0.881883 on 1 procs for 195 steps with 660 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2506.35905179 -2570.58145834 -2570.58380353 Force two-norm initial, final = 59.1198 0.151886 Force max component initial, final = 13.4494 0.0206932 Final line search alpha, max atom move = 1 0.0206932 Iterations, force evaluations = 195 375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85476 | 0.85476 | 0.85476 | 0.0 | 96.92 Neigh | 0.0076959 | 0.0076959 | 0.0076959 | 0.0 | 0.87 Comm | 0.01266 | 0.01266 | 0.01266 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006766 | | | 0.77 Nlocal: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5560 ave 5560 max 5560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92064 ave 92064 max 92064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92064 Ave neighs/atom = 139.491 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.534 | 4.534 | 4.534 Mbytes Step Temp E_pair E_mol TotEng Press Volume 195 0 -2570.5838 0 -2570.5838 -3709.4812 8030.6934 236 0 -2577.9198 0 -2577.9198 -20035.265 8156.9053 Loop time of 0.101309 on 1 procs for 41 steps with 660 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2570.58380353 -2577.91861192 -2577.91981702 Force two-norm initial, final = 301.629 2.09647 Force max component initial, final = 277.513 0.964523 Final line search alpha, max atom move = 0.000381848 0.000368301 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095222 | 0.095222 | 0.095222 | 0.0 | 93.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013852 | 0.0013852 | 0.0013852 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004701 | | | 4.64 Nlocal: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5570 ave 5570 max 5570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92576 ave 92576 max 92576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92576 Ave neighs/atom = 140.267 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.672 | 4.672 | 4.672 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2577.9198 0 -2577.9198 -20035.265 Loop time of 1.19209e-06 on 1 procs for 0 steps with 660 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5645 ave 5645 max 5645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92596 ave 92596 max 92596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92596 Ave neighs/atom = 140.297 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.672 | 4.672 | 4.672 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2577.9198 -2577.9198 22.866922 93.708199 3.8066252 -20035.265 -20035.265 88.573643 -59997.242 -197.12698 2.2868607 236.09641 Loop time of 9.53674e-07 on 1 procs for 0 steps with 660 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 660 ave 660 max 660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5645 ave 5645 max 5645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46298 ave 46298 max 46298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92596 ave 92596 max 92596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92596 Ave neighs/atom = 140.297 Neighbor list builds = 0 Dangerous builds = 0 660 -2577.91981701648 eV 2.28686073813352 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01